(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C20H32O4 — CID 11727440

IUPAC(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-18(22)16-14-17(16)19-10-7-4-5-8-11-20(23)24-19/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16-,17-,18-,19+/m1/s1
InChIKeyBUWOMMLMRPPTEZ-LFQRMHLBSA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds8

About (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 11727440) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID11727440
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-18(22)16-14-17(16)19-10-7-4-5-8-11-20(23)24-19/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16-,17-,18-,19+/m1/s1
InChIKeyBUWOMMLMRPPTEZ-LFQRMHLBSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 11727440) is (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CCCCC[C@@H](O)/C=C/[C@@H](O)[C@@H]1C[C@H]1[C@@H]1C/C=C\CCCC(=O)O1.
What is the InChIKey of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is BUWOMMLMRPPTEZ-LFQRMHLBSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-18(22)16-14-17(16)19-10-7-4-5-8-11-20(23)24-19/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 336.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-[(1R,2R)-2-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 11727440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).